Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...

During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different chemical ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

A study published in Science Advances shares new insights into how two of the most common types of chimeric antigen receptor (CAR) T cells kill cancer. Investigators from Baylor College of Medicine, ...

Treeline Biosciences is shaking things up in the world of drug discovery. They’re using some really advanced ways to look at ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...

In silico antibody accessibility analysis indicates that ectodomain epitopes are transiently exposed, while MPER epitopes are virtually always occluded in the pre-fusion trimer.